2-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-5-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-b]pyrazine;hydrochloride

C28H30Cl2N8O — CID 160546904

About 2-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-5-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-b]pyrazine;hydrochloride

2-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-5-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-b]pyrazine;hydrochloride (PubChem CID 160546904) has the molecular formula C28H30Cl2N8O and a molecular weight of 565.51 g/mol. Its IUPAC name is 2-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-5-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-b]pyrazine;hydrochloride.

Molecular Properties

• Compound Name: 2-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-5-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-b]pyrazine;hydrochloride
• PubChem CID: 160546904
• Molecular Formula: C28H30Cl2N8O
• Molecular Weight: 565.51 g/mol
• Exact Mass: 564.19
• IUPAC Name: 2-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-5-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-b]pyrazine;hydrochloride
• SMILES: Cc1cc(-c2nc3ncc(N4CCN(C)CC4)nc3[nH]2)nn1Cc1cc(Cl)ccc1OCc1ccccc1.Cl
• InChI: InChI=1S/C28H29ClN8O.ClH/c1-19-14-23(26-32-27-28(33-26)31-25(16-30-27)36-12-10-35(2)11-13-36)34-37(19)17-21-15-22(29)8-9-24(21)38-18-20-6-4-3-5-7-20;/h3-9,14-16H,10-13,17-18H2,1-2H3,(H,30,31,32,33);1H
• InChIKey: CYGKFKULORDCJT-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 87.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.51
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-5-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-b]pyrazine;hydrochloride?

The IUPAC name of 2-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-5-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-b]pyrazine;hydrochloride (CID 160546904) is 2-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-5-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-b]pyrazine;hydrochloride.

What is the SMILES notation for 2-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-5-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-b]pyrazine;hydrochloride?

The canonical SMILES for 2-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-5-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-b]pyrazine;hydrochloride is Cc1cc(-c2nc3ncc(N4CCN(C)CC4)nc3[nH]2)nn1Cc1cc(Cl)ccc1OCc1ccccc1.Cl.

What is the InChIKey of 2-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-5-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-b]pyrazine;hydrochloride?

The InChIKey is CYGKFKULORDCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN8O.ClH/c1-19-14-23(26-32-27-28(33-26)31-25(16-30-27)36-12-10-35(2)11-13-36)34-37(19)17-21-15-22(29)8-9-24(21)38-18-20-6-4-3-5-7-20;/h3-9,14-16H,10-13,17-18H2,1-2H3,(H,30,31,32,33);1H.

What are the key properties of 2-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-5-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-b]pyrazine;hydrochloride?

2-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-5-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-b]pyrazine;hydrochloride has a molecular weight of 565.51 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-5-(4-methylpiperazin-1-yl)-3H-imidazo[4,5-b]pyrazine;hydrochloride is sourced from PubChem (CID 160546904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).